GENERAL INFO

Title: 000178691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -955.864871145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2974 2.1606 0.8046 4.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5982 -119.7740 -121.2656 -21.1884 -1.7512 -4.6662

JOB |

Energies

Energy Value Units
SCF Done: -955.864872057 Eh
Zero-point correction 0.268279 Eh
Thermal correction to Energy 0.285192 Eh
Thermal correction to Enthalpy 0.286136 Eh
Thermal correction to Gibbs Free Energy 0.224004 Eh
Sum of electronic and zero-point Energies -955.596593 Eh
Sum of electronic and thermal Energies -955.579680 Eh
Sum of electronic and thermal Enthalpies -955.578736 Eh
Sum of electronic and thermal Free Energies -955.640868 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2975 2.1561 -0.8169 4.8769

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5466 -119.7946 -121.3302 21.4936 -1.9930 4.6612

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